MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02300512

Type: Neutral
Formula: C₂₈H₃₀N₂+2

SMILES:

[NH2+](C(C([NH2+]Cc1ccccc1)c1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C28H28N2/c1-5-13-23(14-6-1)21-29-27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)30-22-24-15-7-2-8-16-24/h1-20,27-30H,21-22H2/p+2/t27-,28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.168 kcal/mol

Physical Properties
Molecular Weight: 394.562 g/mol	logS: -6.14724	SlogP: 4.72	Reactive groups: 0

Topological Properties
Globularity: 0.198339	Sterimol/B1: 3.69131	Sterimol/B2: 5.78879	Sterimol/B3: 5.97474
Sterimol/B4: 6.33589	Sterimol/L: 18.7227

Surface and Volume Properties
Accessible surface: 728.824	Positive charged surface: 441.458	Negative charged surface: 287.366	Volume: 435.5
Hydrophobic surface: 710.928	Hydrophilic surface: 17.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02300514
NCID-ZINC01664200